REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3d0y_1_B DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDNDGDGECD FQEFMAFVAM VTTACHEFFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.310 176.300 0.017 0.000 1.140 0 M CA 0.000 55.311 55.300 0.018 0.000 0.988 0 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1 S N 0.814 116.523 115.700 0.016 0.000 2.589 1 S HA 0.287 4.784 4.470 0.045 0.000 0.265 1 S C 0.893 175.503 174.600 0.017 0.000 1.342 1 S CA -0.131 58.078 58.200 0.014 0.000 1.005 1 S CB 1.067 64.274 63.200 0.011 0.000 0.909 1 S HN 0.634 nan 8.310 nan 0.000 0.555 2 E N 0.149 120.358 120.200 0.015 0.000 2.085 2 E HA -0.146 4.232 4.350 0.045 0.000 0.194 2 E C 1.817 178.427 176.600 0.016 0.000 0.994 2 E CA 0.979 57.389 56.400 0.017 0.000 0.801 2 E CB -0.633 29.075 29.700 0.014 0.000 0.743 2 E HN 0.655 nan 8.360 nan 0.000 0.453 3 L N 1.715 122.945 121.223 0.011 0.000 2.017 3 L HA -0.185 4.182 4.340 0.045 0.000 0.208 3 L C 1.996 178.877 176.870 0.020 0.000 1.073 3 L CA 1.893 56.739 54.840 0.009 0.000 0.745 3 L CB -0.468 41.591 42.059 0.001 0.000 0.894 3 L HN 0.045 nan 8.230 nan 0.000 0.432 4 E N -0.587 119.625 120.200 0.021 0.000 2.085 4 E HA -0.256 4.121 4.350 0.045 0.000 0.194 4 E C 2.177 178.800 176.600 0.038 0.000 0.994 4 E CA 1.522 57.939 56.400 0.029 0.000 0.801 4 E CB -0.147 29.567 29.700 0.024 0.000 0.743 4 E HN 0.482 nan 8.360 nan 0.000 0.453 5 K N 0.340 120.761 120.400 0.036 0.000 2.097 5 K HA -0.120 4.227 4.320 0.045 0.000 0.206 5 K C 2.209 178.841 176.600 0.053 0.000 1.049 5 K CA 1.010 57.323 56.287 0.043 0.000 0.933 5 K CB -0.129 32.392 32.500 0.036 0.000 0.717 5 K HN 0.061 nan 8.250 nan 0.000 0.442 6 A N 1.317 124.165 122.820 0.047 0.000 1.902 6 A HA -0.174 4.173 4.320 0.045 0.000 0.217 6 A C 2.136 179.764 177.584 0.073 0.000 1.181 6 A CA 1.518 53.587 52.037 0.053 0.000 0.623 6 A CB -0.437 18.583 19.000 0.033 0.000 0.818 6 A HN 0.185 nan 8.150 nan 0.000 0.443 7 M N -0.776 118.865 119.600 0.068 0.000 2.117 7 M HA -0.129 4.378 4.480 0.045 0.000 0.262 7 M C 2.079 178.453 176.300 0.123 0.000 1.065 7 M CA 1.333 56.688 55.300 0.093 0.000 1.114 7 M CB -0.393 32.252 32.600 0.074 0.000 1.361 7 M HN 0.252 nan 8.290 nan 0.000 0.408 8 V N 0.309 120.281 119.914 0.098 0.000 2.407 8 V HA -0.246 3.901 4.120 0.045 0.000 0.248 8 V C 2.610 178.782 176.094 0.129 0.000 1.055 8 V CA 1.932 64.293 62.300 0.102 0.000 1.049 8 V CB -1.209 30.659 31.823 0.076 0.000 0.662 8 V HN 0.522 nan 8.190 nan 0.000 0.455 9 A N -0.022 122.872 122.820 0.123 0.000 1.933 9 A HA -0.157 4.190 4.320 0.045 0.000 0.218 9 A C 2.196 179.902 177.584 0.204 0.000 1.175 9 A CA 1.786 53.907 52.037 0.140 0.000 0.628 9 A CB -0.498 18.569 19.000 0.112 0.000 0.814 9 A HN 0.527 nan 8.150 nan 0.000 0.444 10 L N -0.818 120.546 121.223 0.236 0.000 2.046 10 L HA -0.166 4.202 4.340 0.045 0.000 0.208 10 L C 2.471 179.633 176.870 0.488 0.000 1.077 10 L CA 1.319 56.387 54.840 0.379 0.000 0.747 10 L CB -0.622 41.630 42.059 0.322 0.000 0.896 10 L HN 0.346 nan 8.230 nan 0.000 0.432 11 I N -0.046 120.736 120.570 0.353 0.000 2.252 11 I HA -0.274 3.923 4.170 0.045 0.000 0.245 11 I C 2.270 178.496 176.117 0.182 0.000 1.102 11 I CA 1.307 62.717 61.300 0.182 0.000 1.385 11 I CB -0.343 37.662 38.000 0.008 0.000 1.064 11 I HN 0.265 nan 8.210 nan 0.000 0.414 12 D N 0.869 121.402 120.400 0.221 0.000 2.092 12 D HA -0.169 4.499 4.640 0.045 0.000 0.193 12 D C 2.174 178.603 176.300 0.214 0.000 0.994 12 D CA 1.506 55.637 54.000 0.218 0.000 0.828 12 D CB -0.008 40.889 40.800 0.161 0.000 0.963 12 D HN 0.067 nan 8.370 nan 0.000 0.450 13 V N 0.177 120.230 119.914 0.232 0.000 2.343 13 V HA -0.176 3.971 4.120 0.045 0.000 0.247 13 V C 2.220 178.426 176.094 0.187 0.000 1.051 13 V CA 1.678 64.126 62.300 0.246 0.000 1.036 13 V CB -0.776 31.215 31.823 0.280 0.000 0.654 13 V HN 0.240 nan 8.190 nan 0.000 0.451 14 F N 0.989 120.892 119.950 -0.078 0.000 2.069 14 F HA -0.249 4.300 4.527 0.036 0.000 0.298 14 F C 2.396 178.133 175.800 -0.105 0.000 1.113 14 F CA 2.347 60.129 58.000 -0.363 0.000 1.214 14 F CB -0.568 38.183 39.000 -0.415 0.000 0.978 14 F HN 0.245 nan 8.300 nan 0.000 0.474 15 H N -0.645 118.454 119.070 0.047 0.000 2.352 15 H HA -0.188 4.396 4.556 0.048 0.000 0.299 15 H C 2.277 177.531 175.328 -0.123 0.000 1.097 15 H CA 1.525 57.549 56.048 -0.041 0.000 1.311 15 H CB -0.199 29.605 29.762 0.070 0.000 1.377 15 H HN 0.418 nan 8.280 nan 0.000 0.504 16 Q N -0.407 119.419 119.800 0.044 0.000 2.112 16 Q HA -0.218 4.149 4.340 0.045 0.000 0.206 16 Q C 1.335 177.143 176.000 -0.320 0.000 0.987 16 Q CA 1.815 57.544 55.803 -0.122 0.000 0.858 16 Q CB 0.004 28.672 28.738 -0.117 0.000 0.905 16 Q HN 0.609 nan 8.270 nan 0.000 0.420 17 Y N -1.016 119.176 120.300 -0.180 0.000 2.479 17 Y HA -0.042 4.533 4.550 0.042 0.000 0.283 17 Y C 2.686 178.425 175.900 -0.268 0.000 1.109 17 Y CA 0.860 58.839 58.100 -0.203 0.000 1.239 17 Y CB 0.088 38.426 38.460 -0.203 0.000 1.108 17 Y HN 0.133 nan 8.280 nan 0.000 0.548 18 S N -0.788 114.719 115.700 -0.321 0.000 2.447 18 S HA -0.064 4.434 4.470 0.045 0.000 0.233 18 S C 2.072 176.574 174.600 -0.164 0.000 1.006 18 S CA 1.050 59.016 58.200 -0.390 0.000 0.957 18 S CB -0.758 61.902 63.200 -0.900 0.000 0.773 18 S HN 0.376 nan 8.310 nan 0.000 0.507 19 G N 0.780 109.506 108.800 -0.125 0.000 2.920 19 G HA2 0.118 4.106 3.960 0.045 0.000 0.208 19 G HA3 0.118 4.106 3.960 0.045 0.000 0.208 19 G C 1.524 176.377 174.900 -0.078 0.000 1.159 19 G CA -0.286 44.772 45.100 -0.071 0.000 0.784 19 G HN 0.509 nan 8.290 nan 0.000 0.535 20 R N -0.208 120.237 120.500 -0.091 0.000 2.075 20 R HA 0.171 4.538 4.340 0.045 0.000 0.226 20 R C 0.435 176.704 176.300 -0.052 0.000 1.114 20 R CA 0.797 56.849 56.100 -0.081 0.000 0.972 20 R CB 0.141 30.389 30.300 -0.088 0.000 0.869 20 R HN 0.313 nan 8.270 nan 0.000 0.437 21 E N -1.452 118.724 120.200 -0.040 0.000 2.393 21 E HA 0.329 4.706 4.350 0.045 0.000 0.273 21 E C -0.221 176.369 176.600 -0.017 0.000 0.918 21 E CA -0.268 56.116 56.400 -0.026 0.000 0.773 21 E CB 2.207 31.895 29.700 -0.019 0.000 1.275 21 E HN 0.198 nan 8.360 nan 0.000 0.451 22 G N 2.525 111.319 108.800 -0.010 0.000 2.672 22 G HA2 -0.337 3.651 3.960 0.045 0.000 0.324 22 G HA3 -0.337 3.651 3.960 0.045 0.000 0.324 22 G C 0.069 174.972 174.900 0.005 0.000 1.286 22 G CA 0.552 45.652 45.100 -0.001 0.000 1.004 22 G HN 0.679 nan 8.290 nan 0.000 0.548 23 D N 2.180 122.592 120.400 0.021 0.000 2.502 23 D HA 0.407 5.074 4.640 0.045 0.000 0.249 23 D C 1.654 177.982 176.300 0.048 0.000 1.188 23 D CA 1.216 55.243 54.000 0.045 0.000 0.890 23 D CB 0.707 41.548 40.800 0.069 0.000 1.140 23 D HN 0.848 nan 8.370 nan 0.000 0.505 24 K N 3.271 123.703 120.400 0.053 0.000 2.486 24 K HA -0.098 4.249 4.320 0.045 0.000 0.194 24 K C 1.472 178.162 176.600 0.150 0.000 1.033 24 K CA 0.968 57.282 56.287 0.044 0.000 1.004 24 K CB -0.398 32.100 32.500 -0.002 0.000 0.798 24 K HN 0.777 nan 8.250 nan 0.000 0.495 25 H N -0.978 118.130 119.070 0.063 0.000 3.078 25 H HA 0.254 4.838 4.556 0.046 0.000 0.263 25 H C -0.639 174.844 175.328 0.258 0.000 1.177 25 H CA -0.185 55.975 56.048 0.186 0.000 1.128 25 H CB 0.580 30.456 29.762 0.190 0.000 1.623 25 H HN 0.237 nan 8.280 nan 0.000 0.592 26 K N 1.103 121.606 120.400 0.171 0.000 2.482 26 K HA 0.366 4.713 4.320 0.045 0.000 0.257 26 K C -1.160 175.419 176.600 -0.035 0.000 0.969 26 K CA -0.857 55.521 56.287 0.152 0.000 0.842 26 K CB 3.109 35.702 32.500 0.154 0.000 1.359 26 K HN -0.004 nan 8.250 nan 0.000 0.441 27 L N 3.407 124.613 121.223 -0.028 0.000 2.261 27 L HA 0.275 4.642 4.340 0.045 0.000 0.289 27 L C 0.433 177.293 176.870 -0.017 0.000 1.059 27 L CA -0.530 54.265 54.840 -0.075 0.000 0.816 27 L CB 0.311 42.326 42.059 -0.073 0.000 1.191 27 L HN 0.560 nan 8.230 nan 0.000 0.431 28 K N 2.762 123.149 120.400 -0.021 0.000 2.118 28 K HA 0.298 4.646 4.320 0.045 0.000 0.240 28 K C 0.508 177.096 176.600 -0.021 0.000 1.035 28 K CA -0.773 55.508 56.287 -0.011 0.000 0.899 28 K CB 1.068 33.564 32.500 -0.006 0.000 1.085 28 K HN 0.285 nan 8.250 nan 0.000 0.498 29 K N 0.373 120.761 120.400 -0.019 0.000 2.074 29 K HA -0.208 4.139 4.320 0.045 0.000 0.209 29 K C 2.310 178.896 176.600 -0.024 0.000 1.048 29 K CA 2.345 58.616 56.287 -0.027 0.000 0.926 29 K CB -0.355 32.133 32.500 -0.021 0.000 0.713 29 K HN 0.768 nan 8.250 nan 0.000 0.444 30 S N 1.105 116.798 115.700 -0.012 0.000 2.382 30 S HA -0.163 4.334 4.470 0.045 0.000 0.228 30 S C 1.846 176.452 174.600 0.012 0.000 1.027 30 S CA 1.115 59.314 58.200 -0.001 0.000 0.991 30 S CB -0.244 62.958 63.200 0.003 0.000 0.823 30 S HN 0.323 nan 8.310 nan 0.000 0.469 31 E N 0.907 121.114 120.200 0.011 0.000 2.072 31 E HA -0.007 4.370 4.350 0.045 0.000 0.190 31 E C 2.040 178.637 176.600 -0.005 0.000 0.982 31 E CA 0.938 57.368 56.400 0.050 0.000 0.803 31 E CB -0.307 29.402 29.700 0.015 0.000 0.755 31 E HN 0.387 nan 8.360 nan 0.000 0.453 32 L N 1.954 123.142 121.223 -0.058 0.000 2.046 32 L HA -0.203 4.164 4.340 0.045 0.000 0.208 32 L C 2.211 179.012 176.870 -0.115 0.000 1.077 32 L CA 1.887 56.660 54.840 -0.111 0.000 0.747 32 L CB -0.312 41.675 42.059 -0.121 0.000 0.896 32 L HN -0.075 nan 8.230 nan 0.000 0.432 33 K N -0.925 119.433 120.400 -0.070 0.000 2.057 33 K HA -0.177 4.170 4.320 0.045 0.000 0.207 33 K C 1.869 178.437 176.600 -0.054 0.000 1.049 33 K CA 1.522 57.778 56.287 -0.051 0.000 0.931 33 K CB -0.058 32.427 32.500 -0.025 0.000 0.714 33 K HN 0.354 nan 8.250 nan 0.000 0.440 34 E N 1.089 121.270 120.200 -0.032 0.000 2.107 34 E HA -0.179 4.198 4.350 0.045 0.000 0.191 34 E C 2.096 178.573 176.600 -0.206 0.000 0.982 34 E CA 0.645 57.049 56.400 0.007 0.000 0.809 34 E CB -0.300 29.503 29.700 0.171 0.000 0.756 34 E HN 0.361 nan 8.360 nan 0.000 0.459 35 L N 0.802 121.683 121.223 -0.570 0.000 2.012 35 L HA -0.192 4.175 4.340 0.045 0.000 0.210 35 L C 2.354 179.014 176.870 -0.350 0.000 1.073 35 L CA 1.343 55.598 54.840 -0.974 0.000 0.748 35 L CB -0.199 41.435 42.059 -0.708 0.000 0.891 35 L HN 0.037 nan 8.230 nan 0.000 0.431 36 I N -0.147 120.338 120.570 -0.141 0.000 2.202 36 I HA -0.316 3.881 4.170 0.045 0.000 0.242 36 I C 2.103 178.193 176.117 -0.045 0.000 1.091 36 I CA 1.904 63.202 61.300 -0.003 0.000 1.368 36 I CB -0.477 37.558 38.000 0.057 0.000 1.058 36 I HN 0.390 nan 8.210 nan 0.000 0.410 37 N N 0.618 119.282 118.700 -0.060 0.000 2.188 37 N HA -0.142 4.625 4.740 0.045 0.000 0.184 37 N C 1.398 176.871 175.510 -0.062 0.000 1.018 37 N CA 1.010 54.031 53.050 -0.048 0.000 0.858 37 N CB -0.017 38.455 38.487 -0.026 0.000 0.989 37 N HN 0.351 nan 8.380 nan 0.000 0.426 38 N N 0.330 118.997 118.700 -0.055 0.000 2.402 38 N HA -0.014 4.753 4.740 0.045 0.000 0.174 38 N C 0.838 176.319 175.510 -0.048 0.000 1.027 38 N CA 0.830 53.869 53.050 -0.017 0.000 0.891 38 N CB 0.245 38.793 38.487 0.102 0.000 1.016 38 N HN 0.228 nan 8.380 nan 0.000 0.439 39 E N -0.177 119.973 120.200 -0.083 0.000 2.465 39 E HA 0.257 4.634 4.350 0.045 0.000 0.209 39 E C 0.596 177.122 176.600 -0.124 0.000 0.951 39 E CA 0.090 56.450 56.400 -0.066 0.000 0.997 39 E CB 0.911 30.591 29.700 -0.033 0.000 1.025 39 E HN 0.230 nan 8.360 nan 0.000 0.500 40 L N 1.647 122.792 121.223 -0.130 0.000 3.218 40 L HA 0.171 4.538 4.340 0.045 0.000 0.279 40 L C 1.442 178.214 176.870 -0.163 0.000 1.287 40 L CA 0.023 54.769 54.840 -0.156 0.000 1.024 40 L CB 0.425 42.471 42.059 -0.023 0.000 1.409 40 L HN -0.053 nan 8.230 nan 0.000 0.580 41 S N -2.215 113.315 115.700 -0.283 0.000 2.474 41 S HA -0.149 4.348 4.470 0.045 0.000 0.235 41 S C 1.322 175.693 174.600 -0.382 0.000 0.997 41 S CA 0.918 58.911 58.200 -0.345 0.000 0.949 41 S CB -0.380 62.558 63.200 -0.437 0.000 0.766 41 S HN 0.598 nan 8.310 nan 0.000 0.517 42 H N -1.179 117.854 119.070 -0.060 0.000 2.575 42 H HA 0.392 4.970 4.556 0.036 0.000 0.267 42 H C 0.608 176.094 175.328 0.263 0.000 0.966 42 H CA 0.279 56.352 56.048 0.041 0.000 1.165 42 H CB 0.202 29.967 29.762 0.006 0.000 1.433 42 H HN 0.365 nan 8.280 nan 0.000 0.544 43 F N -0.224 119.729 119.950 0.005 0.000 2.619 43 F HA 0.338 4.865 4.527 0.000 0.000 0.281 43 F C 0.310 176.067 175.800 -0.072 0.000 1.065 43 F CA -0.111 57.852 58.000 -0.062 0.000 1.304 43 F CB 0.358 39.322 39.000 -0.061 0.000 1.059 43 F HN -0.098 nan 8.300 nan 0.000 0.648 44 L N 0.721 122.032 121.223 0.148 0.000 2.342 44 L HA 0.385 4.752 4.340 0.045 0.000 0.271 44 L C -0.059 176.837 176.870 0.043 0.000 1.008 44 L CA -1.132 53.757 54.840 0.081 0.000 0.818 44 L CB 1.608 43.727 42.059 0.099 0.000 1.296 44 L HN -0.208 nan 8.230 nan 0.000 0.427 45 E N 1.825 122.046 120.200 0.036 0.000 2.442 45 E HA -0.037 4.341 4.350 0.045 0.000 0.262 45 E C -0.239 176.371 176.600 0.016 0.000 1.004 45 E CA 0.077 56.490 56.400 0.022 0.000 0.928 45 E CB 0.610 30.324 29.700 0.024 0.000 0.937 45 E HN 0.461 nan 8.360 nan 0.000 0.446 46 E N 2.461 122.662 120.200 0.003 0.000 2.414 46 E HA 0.004 4.381 4.350 0.045 0.000 0.263 46 E C -0.363 176.240 176.600 0.004 0.000 1.000 46 E CA -0.155 56.243 56.400 -0.004 0.000 0.914 46 E CB 0.415 30.109 29.700 -0.011 0.000 0.948 46 E HN 0.354 nan 8.360 nan 0.000 0.444 47 I N 5.346 125.917 120.570 0.003 0.000 2.352 47 I HA 0.084 4.281 4.170 0.045 0.000 0.290 47 I C 0.815 176.932 176.117 0.000 0.000 1.036 47 I CA 0.172 61.474 61.300 0.003 0.000 1.336 47 I CB 0.786 38.786 38.000 0.000 0.000 1.407 47 I HN 0.601 nan 8.210 nan 0.000 0.497 48 K N 4.321 124.722 120.400 0.002 0.000 2.520 48 K HA 0.227 4.574 4.320 0.045 0.000 0.206 48 K C -0.543 176.058 176.600 0.002 0.000 1.122 48 K CA -0.115 56.173 56.287 0.002 0.000 1.045 48 K CB 0.896 33.398 32.500 0.003 0.000 0.932 48 K HN 0.450 nan 8.250 nan 0.000 0.571 49 E N 0.639 120.840 120.200 0.002 0.000 2.272 49 E HA 0.072 4.449 4.350 0.045 0.000 0.269 49 E C 0.038 176.638 176.600 -0.001 0.000 0.877 49 E CA -0.388 56.012 56.400 0.001 0.000 0.755 49 E CB 2.031 31.733 29.700 0.003 0.000 1.192 49 E HN -0.119 nan 8.360 nan 0.000 0.422 50 Q N 2.169 121.969 119.800 -0.001 0.000 2.152 50 Q HA -0.238 4.130 4.340 0.045 0.000 0.206 50 Q C 1.530 177.528 176.000 -0.003 0.000 0.985 50 Q CA 2.521 58.323 55.803 -0.003 0.000 0.863 50 Q CB 0.092 28.828 28.738 -0.002 0.000 0.904 50 Q HN 0.691 nan 8.270 nan 0.000 0.422 51 E N -1.447 118.752 120.200 -0.001 0.000 2.204 51 E HA -0.118 4.259 4.350 0.045 0.000 0.194 51 E C 1.698 178.297 176.600 -0.001 0.000 0.989 51 E CA 1.311 57.711 56.400 -0.000 0.000 0.824 51 E CB -0.168 29.533 29.700 0.002 0.000 0.756 51 E HN 0.243 nan 8.360 nan 0.000 0.477 52 V N 1.217 121.132 119.914 0.000 0.000 2.407 52 V HA -0.175 3.973 4.120 0.045 0.000 0.245 52 V C 2.339 178.429 176.094 -0.007 0.000 1.041 52 V CA 1.287 63.588 62.300 0.002 0.000 1.040 52 V CB 0.133 31.960 31.823 0.007 0.000 0.671 52 V HN 0.253 nan 8.190 nan 0.000 0.455 53 V N 0.287 120.194 119.914 -0.012 0.000 2.427 53 V HA -0.227 3.920 4.120 0.045 0.000 0.248 53 V C 2.238 178.315 176.094 -0.027 0.000 1.051 53 V CA 2.309 64.594 62.300 -0.026 0.000 1.048 53 V CB -0.417 31.390 31.823 -0.027 0.000 0.666 53 V HN 0.572 nan 8.190 nan 0.000 0.456 54 D N 0.024 120.413 120.400 -0.017 0.000 2.092 54 D HA -0.232 4.435 4.640 0.045 0.000 0.193 54 D C 2.106 178.397 176.300 -0.015 0.000 0.994 54 D CA 1.971 55.963 54.000 -0.014 0.000 0.828 54 D CB -0.265 40.530 40.800 -0.008 0.000 0.963 54 D HN 0.493 nan 8.370 nan 0.000 0.450 55 K N 0.647 121.041 120.400 -0.010 0.000 2.057 55 K HA -0.100 4.247 4.320 0.045 0.000 0.207 55 K C 2.038 178.631 176.600 -0.011 0.000 1.049 55 K CA 0.810 57.093 56.287 -0.005 0.000 0.931 55 K CB -0.037 32.465 32.500 0.002 0.000 0.714 55 K HN -0.072 nan 8.250 nan 0.000 0.440 56 V N 1.369 121.270 119.914 -0.021 0.000 2.287 56 V HA -0.283 3.864 4.120 0.045 0.000 0.248 56 V C 2.444 178.492 176.094 -0.078 0.000 1.053 56 V CA 2.000 64.272 62.300 -0.047 0.000 1.027 56 V CB -0.448 31.330 31.823 -0.075 0.000 0.646 56 V HN 0.461 nan 8.190 nan 0.000 0.447 57 M N 0.238 119.795 119.600 -0.071 0.000 2.086 57 M HA -0.165 4.342 4.480 0.045 0.000 0.261 57 M C 2.083 178.362 176.300 -0.036 0.000 1.067 57 M CA 1.985 57.247 55.300 -0.063 0.000 1.116 57 M CB -0.765 31.808 32.600 -0.045 0.000 1.348 57 M HN 0.433 nan 8.290 nan 0.000 0.407 58 E N -1.212 118.975 120.200 -0.022 0.000 2.070 58 E HA -0.224 4.154 4.350 0.045 0.000 0.197 58 E C 1.622 178.219 176.600 -0.006 0.000 1.004 58 E CA 2.135 58.530 56.400 -0.010 0.000 0.805 58 E CB -0.169 29.528 29.700 -0.005 0.000 0.744 58 E HN 0.576 nan 8.360 nan 0.000 0.451 59 T N 1.555 116.106 114.554 -0.005 0.000 2.665 59 T HA -0.196 4.181 4.350 0.045 0.000 0.268 59 T C 1.787 176.491 174.700 0.007 0.000 1.035 59 T CA 1.958 64.062 62.100 0.007 0.000 1.151 59 T CB -0.257 68.623 68.868 0.020 0.000 0.862 59 T HN 0.274 nan 8.240 nan 0.000 0.438 60 L N 0.208 121.425 121.223 -0.011 0.000 2.446 60 L HA 0.409 4.776 4.340 0.045 0.000 0.219 60 L C 0.766 177.635 176.870 -0.001 0.000 1.116 60 L CA 0.475 55.312 54.840 -0.005 0.000 0.844 60 L CB -0.735 41.300 42.059 -0.040 0.000 0.970 60 L HN -0.099 nan 8.230 nan 0.000 0.457 61 D N 0.746 121.144 120.400 -0.005 0.000 2.545 61 D HA 0.033 4.700 4.640 0.045 0.000 0.227 61 D C 0.698 177.003 176.300 0.008 0.000 1.150 61 D CA 0.210 54.213 54.000 0.005 0.000 1.046 61 D CB -0.487 40.315 40.800 0.003 0.000 1.098 61 D HN 0.336 nan 8.370 nan 0.000 0.502 62 N N 0.992 119.697 118.700 0.009 0.000 2.459 62 N HA -0.104 4.664 4.740 0.045 0.000 0.181 62 N C 0.755 176.271 175.510 0.010 0.000 1.046 62 N CA 0.658 53.713 53.050 0.008 0.000 0.904 62 N CB 0.294 38.784 38.487 0.005 0.000 0.964 62 N HN 0.402 nan 8.380 nan 0.000 0.444 63 D N -0.682 119.727 120.400 0.014 0.000 2.369 63 D HA 0.094 4.761 4.640 0.045 0.000 0.211 63 D C 1.037 177.347 176.300 0.016 0.000 1.077 63 D CA 0.018 54.028 54.000 0.016 0.000 0.842 63 D CB -0.207 40.605 40.800 0.021 0.000 0.947 63 D HN 0.086 nan 8.370 nan 0.000 0.509 64 G N 2.172 110.981 108.800 0.015 0.000 2.221 64 G HA2 -0.290 3.697 3.960 0.045 0.000 0.265 64 G HA3 -0.290 3.697 3.960 0.045 0.000 0.265 64 G C 0.365 175.274 174.900 0.016 0.000 1.041 64 G CA 0.540 45.648 45.100 0.013 0.000 0.807 64 G HN 0.560 nan 8.290 nan 0.000 0.502 65 D N -0.872 119.541 120.400 0.020 0.000 2.340 65 D HA 0.356 5.023 4.640 0.045 0.000 0.217 65 D C 1.778 178.090 176.300 0.020 0.000 1.081 65 D CA 0.378 54.391 54.000 0.023 0.000 0.842 65 D CB -0.500 40.318 40.800 0.031 0.000 0.934 65 D HN 1.478 nan 8.370 nan 0.000 0.511 66 G N -0.061 108.748 108.800 0.015 0.000 2.189 66 G HA2 -0.285 3.703 3.960 0.045 0.000 0.267 66 G HA3 -0.285 3.703 3.960 0.045 0.000 0.267 66 G C 0.024 174.932 174.900 0.012 0.000 0.975 66 G CA 0.492 45.598 45.100 0.010 0.000 0.644 66 G HN 0.492 nan 8.290 nan 0.000 0.537 67 E N -1.255 118.960 120.200 0.025 0.000 2.339 67 E HA 0.533 4.910 4.350 0.045 0.000 0.262 67 E C -0.650 175.981 176.600 0.052 0.000 0.934 67 E CA -0.667 55.754 56.400 0.035 0.000 0.802 67 E CB 2.134 31.864 29.700 0.050 0.000 1.275 67 E HN 0.243 nan 8.360 nan 0.000 0.427 68 C N 2.861 122.206 119.300 0.075 0.000 2.251 68 C HA 0.278 4.765 4.460 0.045 0.000 0.323 68 C C -0.300 174.839 174.990 0.248 0.000 1.241 68 C CA -0.596 58.498 59.018 0.126 0.000 1.601 68 C CB -1.331 26.478 27.740 0.116 0.000 2.251 68 C HN 0.696 nan 8.230 nan 0.000 0.488 69 D N 3.005 123.522 120.400 0.194 0.000 2.451 69 D HA 0.100 4.767 4.640 0.045 0.000 0.259 69 D C 0.804 177.135 176.300 0.051 0.000 1.201 69 D CA -0.816 53.310 54.000 0.209 0.000 1.028 69 D CB 0.178 41.044 40.800 0.111 0.000 1.095 69 D HN 0.393 nan 8.370 nan 0.000 0.539 70 F N -0.290 119.397 119.950 -0.438 0.000 2.126 70 F HA -0.165 4.383 4.527 0.035 0.000 0.299 70 F C 2.470 178.078 175.800 -0.320 0.000 1.096 70 F CA 2.007 59.481 58.000 -0.876 0.000 1.255 70 F CB -0.287 38.178 39.000 -0.893 0.000 0.997 70 F HN 0.505 nan 8.300 nan 0.000 0.479 71 Q N 0.145 119.843 119.800 -0.171 0.000 2.112 71 Q HA -0.278 4.090 4.340 0.045 0.000 0.206 71 Q C 2.063 177.969 176.000 -0.158 0.000 0.987 71 Q CA 2.318 58.025 55.803 -0.159 0.000 0.858 71 Q CB -0.249 28.461 28.738 -0.047 0.000 0.905 71 Q HN 0.574 nan 8.270 nan 0.000 0.420 72 E N -0.552 119.603 120.200 -0.075 0.000 2.152 72 E HA -0.151 4.226 4.350 0.045 0.000 0.192 72 E C 1.632 178.236 176.600 0.007 0.000 0.983 72 E CA 0.880 57.267 56.400 -0.020 0.000 0.818 72 E CB -0.153 29.565 29.700 0.030 0.000 0.758 72 E HN 0.353 nan 8.360 nan 0.000 0.467 73 F N 1.156 121.002 119.950 -0.173 0.000 2.134 73 F HA -0.206 4.342 4.527 0.035 0.000 0.299 73 F C 2.002 177.680 175.800 -0.203 0.000 1.097 73 F CA 1.203 59.136 58.000 -0.112 0.000 1.264 73 F CB -0.037 38.870 39.000 -0.155 0.000 1.001 73 F HN -0.041 nan 8.300 nan 0.000 0.479 74 M N 0.635 119.906 119.600 -0.548 0.000 2.108 74 M HA -0.170 4.338 4.480 0.045 0.000 0.261 74 M C 2.535 178.631 176.300 -0.339 0.000 1.066 74 M CA 1.670 56.641 55.300 -0.549 0.000 1.107 74 M CB -2.094 30.193 32.600 -0.522 0.000 1.356 74 M HN 0.327 nan 8.290 nan 0.000 0.406 75 A N -0.435 122.260 122.820 -0.208 0.000 1.933 75 A HA -0.205 4.142 4.320 0.045 0.000 0.218 75 A C 2.104 179.638 177.584 -0.084 0.000 1.175 75 A CA 1.385 53.351 52.037 -0.119 0.000 0.628 75 A CB -1.044 17.920 19.000 -0.059 0.000 0.814 75 A HN 0.434 nan 8.150 nan 0.000 0.444 76 F N 0.812 120.614 119.950 -0.246 0.000 2.102 76 F HA -0.149 4.413 4.527 0.058 0.000 0.298 76 F C 2.242 177.871 175.800 -0.285 0.000 1.105 76 F CA 1.820 59.685 58.000 -0.225 0.000 1.239 76 F CB -0.516 38.369 39.000 -0.191 0.000 0.991 76 F HN 0.026 nan 8.300 nan 0.000 0.474 77 V N 0.631 120.214 119.914 -0.552 0.000 2.332 77 V HA -0.326 3.821 4.120 0.045 0.000 0.248 77 V C 2.776 178.642 176.094 -0.381 0.000 1.055 77 V CA 1.895 63.846 62.300 -0.580 0.000 1.038 77 V CB -1.655 29.808 31.823 -0.600 0.000 0.651 77 V HN 0.489 nan 8.190 nan 0.000 0.450 78 A N -0.654 121.990 122.820 -0.293 0.000 1.902 78 A HA -0.232 4.115 4.320 0.045 0.000 0.217 78 A C 2.234 179.708 177.584 -0.183 0.000 1.181 78 A CA 2.194 54.110 52.037 -0.203 0.000 0.623 78 A CB -0.462 18.443 19.000 -0.157 0.000 0.818 78 A HN 0.508 nan 8.150 nan 0.000 0.443 79 M N -0.743 118.741 119.600 -0.194 0.000 2.065 79 M HA -0.159 4.348 4.480 0.045 0.000 0.259 79 M C 2.122 178.304 176.300 -0.197 0.000 1.069 79 M CA 1.776 56.982 55.300 -0.156 0.000 1.110 79 M CB -0.609 31.923 32.600 -0.113 0.000 1.328 79 M HN 0.237 nan 8.290 nan 0.000 0.405 80 V N -0.036 119.679 119.914 -0.332 0.000 2.343 80 V HA -0.238 3.909 4.120 0.045 0.000 0.247 80 V C 2.351 178.323 176.094 -0.203 0.000 1.051 80 V CA 2.257 64.381 62.300 -0.292 0.000 1.036 80 V CB -1.159 30.406 31.823 -0.430 0.000 0.654 80 V HN 0.531 nan 8.190 nan 0.000 0.451 81 T N -0.332 114.105 114.554 -0.196 0.000 2.708 81 T HA -0.210 4.167 4.350 0.045 0.000 0.266 81 T C 1.984 176.605 174.700 -0.131 0.000 1.037 81 T CA 2.150 64.153 62.100 -0.161 0.000 1.146 81 T CB -0.470 68.307 68.868 -0.152 0.000 0.865 81 T HN 0.546 nan 8.240 nan 0.000 0.435 82 T N 2.109 116.603 114.554 -0.099 0.000 2.684 82 T HA -0.106 4.271 4.350 0.045 0.000 0.267 82 T C 2.390 177.089 174.700 -0.002 0.000 1.036 82 T CA 1.314 63.403 62.100 -0.018 0.000 1.148 82 T CB -0.653 68.199 68.868 -0.026 0.000 0.863 82 T HN 0.452 nan 8.240 nan 0.000 0.436 83 A N 0.526 123.312 122.820 -0.056 0.000 1.883 83 A HA -0.178 4.169 4.320 0.045 0.000 0.217 83 A C 2.747 180.308 177.584 -0.039 0.000 1.186 83 A CA 1.821 53.833 52.037 -0.042 0.000 0.624 83 A CB -1.507 17.451 19.000 -0.070 0.000 0.822 83 A HN 0.652 nan 8.150 nan 0.000 0.444 84 C N -0.848 118.346 119.300 -0.176 0.000 2.413 84 C HA -0.184 4.303 4.460 0.045 0.000 0.276 84 C C 2.608 177.515 174.990 -0.139 0.000 1.248 84 C CA 1.532 60.378 59.018 -0.287 0.000 1.742 84 C CB -1.579 25.749 27.740 -0.688 0.000 2.017 84 C HN 0.759 nan 8.230 nan 0.000 0.481 85 H N 0.000 118.937 119.070 -0.221 0.000 2.290 85 H HA -0.166 4.419 4.556 0.048 0.000 0.298 85 H C 2.358 177.678 175.328 -0.013 0.000 1.087 85 H CA 2.051 58.000 56.048 -0.165 0.000 1.291 85 H CB -0.445 29.236 29.762 -0.134 0.000 1.369 85 H HN 0.604 nan 8.280 nan 0.000 0.492 86 E N 0.526 120.655 120.200 -0.119 0.000 2.110 86 E HA -0.186 4.192 4.350 0.045 0.000 0.193 86 E C 2.233 178.838 176.600 0.008 0.000 0.988 86 E CA 0.883 57.200 56.400 -0.139 0.000 0.804 86 E CB -0.523 29.138 29.700 -0.065 0.000 0.745 86 E HN 0.517 nan 8.360 nan 0.000 0.458 87 F N 0.649 120.608 119.950 0.014 0.000 2.126 87 F HA -0.208 4.347 4.527 0.046 0.000 0.299 87 F C 1.800 177.688 175.800 0.146 0.000 1.096 87 F CA 1.471 59.522 58.000 0.086 0.000 1.255 87 F CB -0.389 38.691 39.000 0.134 0.000 0.997 87 F HN -0.051 nan 8.300 nan 0.000 0.479 88 F N 0.856 120.752 119.950 -0.090 0.000 2.407 88 F HA 0.082 4.649 4.527 0.067 0.000 0.299 88 F C 1.342 177.019 175.800 -0.205 0.000 1.097 88 F CA 0.371 58.278 58.000 -0.156 0.000 1.422 88 F CB -0.797 38.223 39.000 0.033 0.000 1.067 88 F HN 0.032 nan 8.300 nan 0.000 0.539 89 E N 0.000 120.180 120.200 -0.033 0.000 2.725 89 E HA 0.000 4.377 4.350 0.045 0.000 0.291 89 E CA 0.000 56.344 56.400 -0.094 0.000 0.976 89 E CB 0.000 29.612 29.700 -0.146 0.000 0.812 89 E HN 0.000 nan 8.360 nan 0.000 0.440